Study on Ibuprofen-Nicotinamide Cocrystals using Terahertz Spectroscopy and DFT Calculation

In this paper, two IBU-NIC cocrystal polymorphs formed between ibuprofen (IBU) and nicotinamide (NIC) were synthesized by solvent drop grinding, solution evaporation and melting recrystallization. IBU, NIC and two cocrystal forms were characterized through terahertz (THz) spectroscopy. Additionally, simulations of both crystal forms were performed using density functional theory (DFT) to investigate their structural information. The theoretical structures of two cocrystals were optimized and simulated by CP2K software, and the successful preparation of the cocrystal polymorphs of IBU-NIC was verified by comparison with the experimentally measured spectral results.